NPASS Compound

Natural Product: NPC327196

Natural Product ID	NPC327196
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VNGUCOGHCJHFID-VVNQFAMDSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5321408
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -6.3419 -2.0855 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 -0.9101 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -1.1751 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 0.0804 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 0.0256 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -1.0101 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -1.2232 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -0.1370 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.6764 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 0.0540 -1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 0.8336 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 -0.1911 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -0.6208 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -0.8182 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -0.0975 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 0.1301 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 0.7634 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 1.1190 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 1.7790 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 2.2230 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 0.9693 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 1.1627 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 0.3289 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 0.2548 2.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 2.1512 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 2.1150 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -1.9114 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 0.3442 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 0.2454 1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 0.2810 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -2.1088 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 -0.6199 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3747 -1.7507 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 -2.7157 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3196 -2.7294 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 -1.3581 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -2.1004 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 0.6026 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -1.8443 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -1.3377 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -2.2268 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 0.5499 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -0.6217 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.7551 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 1.2653 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 1.6362 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 -1.0467 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -1.9039 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -0.6668 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.8719 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -0.8533 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 0.7512 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 2.6216 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 1.0222 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 2.9268 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 2.7485 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5197 2.0462 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9598 0.5472 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -0.5333 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 -0.1345 2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 1.0144 3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 3.1622 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 2.1687 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 1.9210 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 2.9800 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 2.2469 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 2.2699 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -2.7738 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -2.0652 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -1.7114 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 0.0588 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 1.4069 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 1.1026 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1198 0.2528 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -2.3070 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -2.8569 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -2.1996 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 -1.0926 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 0.4696 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 -1.0739 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 21 24 1 0 18 25 1 0 17 26 1 0 13 27 1 0 13 28 1 0 28 29 1 0 12 30 1 0 9 31 1 0 2 32 1 0 23 2 1 0 21 4 1 0 18 5 1 0 17 8 1 0 14 9 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 6 39 1 0 7 40 1 0 7 41 1 0 8 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 12 47 1 0 14 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 23 58 1 0 24 59 1 0 24 60 1 0 24 61 1 0 25 62 1 0 25 63 1 0 25 64 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 30 74 1 0 31 75 1 0 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 32 80 1 0 M END

Standard InCHIKey	VNGUCOGHCJHFID-VVNQFAMDSA-N
Standard InCHI	InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22?,23?,24-,26+,27-,28+,29?,30+/m0/s1
SMILES	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C=C1)C)C)C)(C)CO)O)C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	440.37	Volume:	496.961 ? Van der Waals volume.
Dense:	0.886	LogP:	4.946 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.312 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.421 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	26.0
TPSA:	40.46 ? Topological Polar Surface Area.	H-Bond Acceptor:	2.0
H-Bond Donor:	2.0	Rings:	5.0
Heavy Atoms:	2.0

MedChem Properties

QED Drug-Likeness Score:	0.435	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.028	Fsp³:	0.867
MCE-18:	100.429 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.315	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.006 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.557	Promiscuous compounds:	0.006

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.027	MDCK Permeability:	-4.754
Pgp-inhibitor:	0.046	Pgp-substrate:	0.131
PAMPA:	0.668 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.014
20% Bioavailability (F20%):	0.529	30% Bioavailability (F30%):	0.493
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.991	MRP1:	0.994
Plasma Protein Binding (PPB):	83.515%	Volume Distribution (VD):	-0.07
Fu:	16.764% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.061
OATP1B3 inhibitor:	0.5	BCRP inhibitor:	0.061
BSEP inhibitor:	0.955

ADMET: Metabolism

CYP1A2-inhibitor:	0.058	CYP1A2-substrate:	0.004
CYP2C19-inhibitor:	0.966	CYP2C19-substrate:	0.006
CYP2C9-inhibitor:	0.603	CYP2C9-substrate:	0.013
CYP2D6-inhibitor:	0.161	CYP2D6-substrate:	0.079
CYP3A4-inhibitor:	0.098	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.994	CYP2C8-inhibitor:	0.511
HLM stability:	0.977 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

12.777

Half-life (T1/2):

0.782

ADMET: Toxicity

hERG Blockers:	0.066	hERG Blockers (10um):	0.491
Human Hepatotoxicity (H-HT):	0.296	Drug-induced Liver Injury (DILI):	0.059
AMES Toxicity:	0.066	Rat Oral Acute Toxicity:	0.117
Maximum Recommended Daily Dose:	0.637	Skin Sensitization:	0.386
Carcinogencity:	0.441	Eye Corrosion:	0.011
Eye Irritation:	0.373	Respiratory Toxicity:	0.564
Drug-induced Neurotoxicity:	0.284	Ototoxicity:	0.794
Hematotoxicity:	0.093	Drug-induced Nephrotoxicity:	0.045
Genotoxicity:	0.002	RPMI-8226 Immunitoxicity:	0.026
A549 Cytotoxicity:	0.266	Hek293 Cytotoxicity:	0.428
BCF:	2.371 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	5.022 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.245 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.894 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	WrocÃ…â€šaw, Poland	2004Ã¢â‚¬â€œ2005	DOI[10.1016/J.FOODCHEM.2006.08.014]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003Ã¢â‚¬â€œ2005	DOI[10.1016/j.jfca.2006.05.007]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0021-9258(18)90865-3]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-9452(02)00136-X]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-9452(02)00136-X]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1021/jf950732o]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1023/A:1024390522259]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10775096]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[1622242]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16659156]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16668466]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20963508]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	Tekirdag, Turkey		PMID[24499198]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25053043]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25070365]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[25369450]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25369450]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Testa	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Hypocotyl	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC327196 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	28951
0.1-0.2	17757
0.2-0.3	2439
0.3-0.4	559
0.4-0.5	115
0.5-0.6	33
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6949	Remote Similarity	NPC196753
0.6721	Remote Similarity	NPC230295
0.6721	Remote Similarity	NPC98386
0.6308	Remote Similarity	NPC213412
0.619	Remote Similarity	NPC253402
0.5942	Remote Similarity	NPC263393
0.5873	Remote Similarity	NPC101475
0.5645	Remote Similarity	NPC290598
0.5645	Remote Similarity	NPC30590
0.5507	Remote Similarity	NPC270768
0.5507	Remote Similarity	NPC59263
0.5507	Remote Similarity	NPC210106
0.5507	Remote Similarity	NPC229281
0.5507	Remote Similarity	NPC121798
0.5507	Remote Similarity	NPC234346
0.5455	Remote Similarity	NPC53744
0.5429	Remote Similarity	NPC61543
0.5429	Remote Similarity	NPC293048
0.5429	Remote Similarity	NPC225585
0.5385	Remote Similarity	NPC311078
0.5303	Remote Similarity	NPC235341
0.5303	Remote Similarity	NPC253807
0.5303	Remote Similarity	NPC158662
0.5278	Remote Similarity	NPC191412
0.5278	Remote Similarity	NPC114159
0.5278	Remote Similarity	NPC6818
0.5224	Remote Similarity	NPC159168
0.5205	Remote Similarity	NPC127689
0.5205	Remote Similarity	NPC130520
0.5156	Remote Similarity	NPC27765
0.5156	Remote Similarity	NPC122418
0.5156	Remote Similarity	NPC491014
0.5135	Remote Similarity	NPC116457
0.5132	Remote Similarity	NPC258547
0.5125	Remote Similarity	NPC237503
0.5075	Remote Similarity	NPC40394
0.5075	Remote Similarity	NPC478657
0.5072	Remote Similarity	NPC246708

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC327196 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8297
0.1-0.2	824
0.2-0.3	26
0.3-0.4	2
0.4-0.5	0
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6212	Remote Similarity	NPD7645	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data